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MassBank Record: AC000645

Zeranol; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M-H2O+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: AC000645
RECORD_TITLE: Zeranol; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M-H2O+H]+
DATE: 2017.07.07
AUTHORS: Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Zeranol
CH$NAME: zearanol
CH$NAME: (7R,11S)-7,15,17-trihydroxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one
CH$COMPOUND_CLASS: Synthetic nonsteroidal estrogen; Fungal metabolite related
CH$FORMULA: C18H26O5
CH$EXACT_MASS: 322.17803
CH$SMILES: C[C@H]1CCC[C@@H](CCCCCC2=CC(=CC(=C2C(=O)O1)O)O)O
CH$IUPAC: InChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14+/m0/s1
CH$LINK: INCHIKEY DWTTZBARDOXEAM-GXTWGEPZSA-N
CH$LINK: CAS 26538-44-3
CH$LINK: PUBCHEM CID:2999413
CH$LINK: CHEMSPIDER 2271133
CH$LINK: COMPTOX DTXSID4022315

AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40(NCE)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL min-1
AC$CHROMATOGRAPHY: RETENTION_TIME 3.25
AC$CHROMATOGRAPHY: NAPS_RTI 972
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 123.0448
MS$FOCUSED_ION: PRECURSOR_M/Z 305.1742
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak

PK$SPLASH: splash10-0229-2901000000-52bcc08833d422a2f56c
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  95.0864 C7H11+ 9.04
  123.0448 C7H7O2+ 6.05
  137.0603 C8H9O2+ 4.32
  149.0602 C9H9O2+ 3.3
  161.0602 C10H9O2+ 3.05
  163.0759 C10H11O2+ 3.31
  165.0549 C9H9O3+ 1.71
  167.0344 C8H7O4+ 3.14
  175.0762 C11H11O2+ 4.8
  177.0556 C10H9O3+ 5.55
  189.0915 C12H13O2+ 2.58
  191.071 C11H11O3+ 3.82
  193.0504 C10H9O4+ 4.52
  203.1072 C13H15O2+ 2.64
  217.0861 C13H13O3+ 0.82
  287.163 C18H23O3+ -4.12
  305.1751 C18H25O4+ 1.17
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  53.8181 115879.515625 41
  65.2495 104445.9453125 37
  67.0553 135980.90625 49
  68.5536 109935.0703125 39
  69.7094 118461.6953125 42
  71.1243 108991.4921875 39
  71.5228 103809.1640625 37
  75.7327 111299.9375 40
  78.6133 106045.984375 38
  81.0709 818082.25 301
  81.4572 119120.546875 42
  83.0864 112305.8359375 40
  84.5362 102184.34375 36
  95.0855 283879.90625 103
  99.869 127213.109375 45
  123.0441 2708644.0 999
  137.0597 225397.578125 82
  149.0597 1068726.875 393
  151.0405 115971.84375 41
  161.0597 739726.625 272
  163.0754 1125227.125 414
  165.0546 186810.625 67
  167.0339 268259.8125 98
  175.0754 577434.5 212
  177.0546 271382.125 99
  189.091 487346.09375 178
  191.0703 221719.515625 80
  193.0495 212062.578125 77
  203.1067 131804.046875 47
  217.0859 120508.328125 43
  242.3231 119962.796875 43
  287.1642 250642.765625 91
  305.1747 1117410.75 411
//

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